3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile

C97H60N6 — CID 146614802

About 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile

3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 146614802) has the molecular formula C97H60N6 and a molecular weight of 1309.59 g/mol. Its IUPAC name is 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
• PubChem CID: 146614802
• Molecular Formula: C97H60N6
• Molecular Weight: 1309.59 g/mol
• Exact Mass: 1308.49
• IUPAC Name: 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C97H60N6/c98-61-62-26-25-35-71(56-62)92-93(99-82-42-19-13-36-72(82)73-37-14-20-43-83(73)99)95(102-88-52-48-67(63-27-5-1-6-28-63)57-78(88)79-58-68(49-53-89(79)102)64-29-7-2-8-30-64)97(101-86-46-23-17-40-76(86)77-41-18-24-47-87(77)101)96(94(92)100-84-44-21-15-38-74(84)75-39-16-22-45-85(75)100)103-90-54-50-69(65-31-9-3-10-32-65)59-80(90)81-60-70(51-55-91(81)103)66-33-11-4-12-34-66/h1-60H
• InChIKey: VPXRYQSIGHWPLK-UHFFFAOYSA-N
• XLogP: 25.38
• TPSA: 48.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1309.59
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?

The IUPAC name of 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile (CID 146614802) is 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?

The canonical SMILES for 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile is N#Cc1cccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?

The InChIKey is VPXRYQSIGHWPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H60N6/c98-61-62-26-25-35-71(56-62)92-93(99-82-42-19-13-36-72(82)73-37-14-20-43-83(73)99)95(102-88-52-48-67(63-27-5-1-6-28-63)57-78(88)79-58-68(49-53-89(79)102)64-29-7-2-8-30-64)97(101-86-46-23-17-40-76(86)77-41-18-24-47-87(77)101)96(94(92)100-84-44-21-15-38-74(84)75-39-16-22-45-85(75)100)103-90-54-50-69(65-31-9-3-10-32-65)59-80(90)81-60-70(51-55-91(81)103)66-33-11-4-12-34-66/h1-60H.

What are the key properties of 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?

3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 1309.59 g/mol, XLogP of 25.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 146614802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).